The research in my research group focuses on the numerical exploration of routes to design novel, self-assembling structures and materials. In particular, I am interested in the possibilities that bio-molecular recognition and motor action offer to create complex, nano-structured materials.
The main aspects of the research are
- Develop novel Monte Carlo techniques to predict the thermodynamic stability of complex structures (e.g. DNA-coated colloids – fig 1).
- Explore novel dynamical simulation techniques to predict the rate at which novel structures form from a meta-stable parent phase (e.g. crystal nucleation – fig 2).
- Quantify the disorder in granular packings.
- Coarse-grained models for molecular motors.
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Fig.1. Snapshot of condensation of a low-density (left) to high-density (right) system of colloids (shown as red and green spheres) linked by DNA coils (shown as small spheres in left snapshot).
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Fig.2. Heterogeneous crystal nucleation on disordered substrates is facilitated by wetting and capillary condensation.
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Perspective on "Statistical mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems." - Kubo R (1957) J Phys Soc Jpn 12 : 570
D Frenkel - THEOR CHEM ACC (
2000)
103, 234
(DOI:
10.1007/s002149900019)
Introduction to colloidal systems
D Frenkel - SOFT AND FRAGILE MATTER: NONEQUILIBRIUM DYNAMICS, METASTABILITY AND FLOW (
2000)
53, 113
(DOI:
10.1201/9781420033519.ch5)
Recoil growth algorithm for chain molecules with continuous interactions
S Consta, TJH Vlugt, JW Hoeth, B Smit, D Frenkel - Molecular Physics (1999) 97, 1243
The role of long-range forces in the phase behavior of colloids and proteins
MG Noro, N Kern, D Frenkel - Europhysics Letters (EPL) (
1999)
48, 332
(DOI:
10.1209/epl/i1999-00485-9)
Rotational diffusion in dense suspensions
MHJ Hagen, D Frenkel, CP Lowe - Physica A: Statistical Mechanics and its Applications (
1999)
272, 376
(DOI:
10.1016/S0378-4371(99)00283-6)
Chain formation in homogeneous gas-liquid nucleation of polar fluids
PR ten Wolde, DW Oxtoby, D Frenkel - J CHEM PHYS (1999) 111, 4762
Numerical prediction of the melting curve of n-octane
JM Polson, D Frenkel - The Journal of Chemical Physics (
1999)
111, 1501
(DOI:
10.1063/1.479409)
Do cylinders exhibit a cubatic phase?
R Blaak, D Frenkel, BM Mulder - The Journal of Chemical Physics (
1999)
110, 11652
(DOI:
10.1063/1.479104)
Homogeneous nucleation and the Ostwald step rule
PR ten Wolde, D Frenkel - Physical Chemistry Chemical Physics (
1999)
1, 2191
(DOI:
10.1039/a809346f)
